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PubMed code 27450532

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187213
PNG
(CHEMBL3828586)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C18H21N5O3.2BrH/c19-18(25)15-6-11-22(12-7-15)8-2-1-3-9-23-10-4-5-16(14-23)21-17(24)13-20-26;;/h4-7,10-14H,1-3,8-9H2,(H2-2,19,21,24,25,26);2*1H
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n/an/a 7.70E+5n/an/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Inhibition of hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellma...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
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n/an/a 9.10E+5n/an/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Inhibition of hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellma...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 1.21E+6n/an/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Inhibition of hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellma...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187214
PNG
(CHEMBL3828385)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C17H19N5O3.2BrH/c18-17(24)14-5-10-21(11-6-14)7-1-2-8-22-9-3-4-15(13-22)20-16(23)12-19-25;;/h3-6,9-13H,1-2,7-8H2,(H2-2,18,20,23,24,25);2*1H
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n/an/a 1.56E+6n/an/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Inhibition of hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellma...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187215
PNG
(CHEMBL3828381)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C16H17N5O3.2BrH/c17-16(23)13-4-9-20(10-5-13)7-2-8-21-6-1-3-14(12-21)19-15(22)11-18-24;;/h1,3-6,9-12H,2,7-8H2,(H2-2,17,19,22,23,24);2*1H
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n/an/a 1.67E+6n/an/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Inhibition of hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellma...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187216
PNG
(CHEMBL3827575)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C15H15N5O3.2BrH/c16-15(22)12-3-6-19(7-4-12)8-9-20-5-1-2-13(11-20)18-14(21)10-17-23;;/h1-7,10-11H,8-9H2,(H2-2,16,18,21,22,23);2*1H
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n/an/a 1.87E+6n/an/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Inhibition of hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellma...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187216
PNG
(CHEMBL3827575)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C15H15N5O3.2BrH/c16-15(22)12-3-6-19(7-4-12)8-9-20-5-1-2-13(11-20)18-14(21)10-17-23;;/h1-7,10-11H,8-9H2,(H2-2,16,18,21,22,23);2*1H
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n/an/an/a 2.31E+3n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187216
PNG
(CHEMBL3827575)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C15H15N5O3.2BrH/c16-15(22)12-3-6-19(7-4-12)8-9-20-5-1-2-13(11-20)18-14(21)10-17-23;;/h1-7,10-11H,8-9H2,(H2-2,16,18,21,22,23);2*1H
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n/an/an/a 1.67E+5n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187213
PNG
(CHEMBL3828586)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C18H21N5O3.2BrH/c19-18(25)15-6-11-22(12-7-15)8-2-1-3-9-23-10-4-5-16(14-23)21-17(24)13-20-26;;/h4-7,10-14H,1-3,8-9H2,(H2-2,19,21,24,25,26);2*1H
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n/an/an/a 6.67E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 3.14E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187215
PNG
(CHEMBL3828381)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C16H17N5O3.2BrH/c17-16(23)13-4-9-20(10-5-13)7-2-8-21-6-1-3-14(12-21)19-15(22)11-18-24;;/h1,3-6,9-12H,2,7-8H2,(H2-2,17,19,22,23,24);2*1H
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n/an/an/a 5.55E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
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n/an/an/a 2.15E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187215
PNG
(CHEMBL3828381)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C16H17N5O3.2BrH/c17-16(23)13-4-9-20(10-5-13)7-2-8-21-6-1-3-14(12-21)19-15(22)11-18-24;;/h1,3-6,9-12H,2,7-8H2,(H2-2,17,19,22,23,24);2*1H
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n/an/an/a 6.54E+3n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 2.57E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
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n/an/an/a 2.19E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187214
PNG
(CHEMBL3828385)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C17H19N5O3.2BrH/c18-17(24)14-5-10-21(11-6-14)7-1-2-8-22-9-3-4-15(13-22)20-16(23)12-19-25;;/h3-6,9-13H,1-2,7-8H2,(H2-2,18,20,23,24,25);2*1H
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n/an/an/a 1.23E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187213
PNG
(CHEMBL3828586)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C18H21N5O3.2BrH/c19-18(25)15-6-11-22(12-7-15)8-2-1-3-9-23-10-4-5-16(14-23)21-17(24)13-20-26;;/h4-7,10-14H,1-3,8-9H2,(H2-2,19,21,24,25,26);2*1H
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n/an/an/a 2.53E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50187214
PNG
(CHEMBL3828385)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C17H19N5O3.2BrH/c18-17(24)14-5-10-21(11-6-14)7-1-2-8-22-9-3-4-15(13-22)20-16(23)12-19-25;;/h3-6,9-13H,1-2,7-8H2,(H2-2,18,20,23,24,25);2*1H
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n/an/an/a 3.52E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...

Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%